GENERAL INFO

Title: 000245040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.828285207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2667 -0.7778 -0.2839 0.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2398 -103.9069 -103.3617 1.7134 2.4364 0.1601

JOB |

Energies

Energy Value Units
SCF Done: -783.828276383 Eh
Zero-point correction 0.254292 Eh
Thermal correction to Energy 0.271136 Eh
Thermal correction to Enthalpy 0.272080 Eh
Thermal correction to Gibbs Free Energy 0.207471 Eh
Sum of electronic and zero-point Energies -783.573984 Eh
Sum of electronic and thermal Energies -783.557140 Eh
Sum of electronic and thermal Enthalpies -783.556196 Eh
Sum of electronic and thermal Free Energies -783.620805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2785 -0.8125 0.1345 0.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9646 -103.7993 -103.5505 -2.0952 0.4740 -0.1837

Report data Creative Commons License
This HTML file Creative Commons License